# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.556477703154087*${_u_distance} variable latticeconst_converted equal 3.556477703154087*1 lattice diamond ${latticeconst_converted} lattice diamond 3.55647770315409 Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.002 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_000 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 44984.2279146031 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2279146031/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2279146031/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2279146031/(1*1*${_u_distance}) variable V0_metal equal 44984.2279146031/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 44984.2279146031*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 44984.2279146031 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58636.218 -58636.218 -58960 -58960 313.15 313.15 44984.228 44984.228 7687.9728 7687.9728 1000 -58284.033 -58284.033 -58608.893 -58608.893 314.19349 314.19349 45347.549 45347.549 -2971.4628 -2971.4628 Loop time of 181.361 on 1 procs for 1000 steps with 8000 atoms Performance: 0.476 ns/day, 50.378 hours/ns, 5.514 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.8 | 180.8 | 180.8 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11185 | 0.11185 | 0.11185 | 0.0 | 0.06 Output | 6.2e-05 | 6.2e-05 | 6.2e-05 | 0.0 | 0.00 Modify | 0.41428 | 0.41428 | 0.41428 | 0.0 | 0.23 Other | | 0.03718 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52000e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 190.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58284.033 -58284.033 -58608.893 -58608.893 314.19349 314.19349 45347.549 45347.549 -2971.4628 -2971.4628 2000 -58317.375 -58317.375 -58632.554 -58632.554 304.82926 304.82926 45287.317 45287.317 987.14063 987.14063 Loop time of 186.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.463 ns/day, 51.836 hours/ns, 5.359 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186 | 186 | 186 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11773 | 0.11773 | 0.11773 | 0.0 | 0.06 Output | 5.77e-05 | 5.77e-05 | 5.77e-05 | 0.0 | 0.00 Modify | 0.45727 | 0.45727 | 0.45727 | 0.0 | 0.25 Other | | 0.03713 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54165e+06 ave 1.54165e+06 max 1.54165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541646 Ave neighs/atom = 192.70575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58317.375 -58317.375 -58632.554 -58632.554 304.82926 304.82926 45287.317 45287.317 987.14063 987.14063 3000 -58303.458 -58303.458 -58628.488 -58628.488 314.35636 314.35636 45301.466 45301.466 194.5364 194.5364 Loop time of 184.279 on 1 procs for 1000 steps with 8000 atoms Performance: 0.469 ns/day, 51.189 hours/ns, 5.427 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.73 | 183.73 | 183.73 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10617 | 0.10617 | 0.10617 | 0.0 | 0.06 Output | 6.83e-05 | 6.83e-05 | 6.83e-05 | 0.0 | 0.00 Modify | 0.38679 | 0.38679 | 0.38679 | 0.0 | 0.21 Other | | 0.05676 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54178e+06 ave 1.54178e+06 max 1.54178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541780 Ave neighs/atom = 192.72250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58303.458 -58303.458 -58628.488 -58628.488 314.35636 314.35636 45301.466 45301.466 194.5364 194.5364 4000 -58306.354 -58306.354 -58630.635 -58630.635 313.6318 313.6318 45309.06 45309.06 -622.85026 -622.85026 Loop time of 183.369 on 1 procs for 1000 steps with 8000 atoms Performance: 0.471 ns/day, 50.936 hours/ns, 5.453 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.83 | 182.83 | 182.83 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086914 | 0.086914 | 0.086914 | 0.0 | 0.05 Output | 5.99e-05 | 5.99e-05 | 5.99e-05 | 0.0 | 0.00 Modify | 0.41398 | 0.41398 | 0.41398 | 0.0 | 0.23 Other | | 0.03739 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54129e+06 ave 1.54129e+06 max 1.54129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541294 Ave neighs/atom = 192.66175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58306.354 -58306.354 -58630.635 -58630.635 313.6318 313.6318 45309.06 45309.06 -622.85026 -622.85026 5000 -58311.454 -58311.454 -58633.621 -58633.621 311.58883 311.58883 45277.835 45277.835 2064.4679 2064.4679 Loop time of 184.049 on 1 procs for 1000 steps with 8000 atoms Performance: 0.469 ns/day, 51.125 hours/ns, 5.433 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.47 | 183.47 | 183.47 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14698 | 0.14698 | 0.14698 | 0.0 | 0.08 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.37117 | 0.37117 | 0.37117 | 0.0 | 0.20 Other | | 0.05807 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54080e+06 ave 1.5408e+06 max 1.5408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540804 Ave neighs/atom = 192.60050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.453333964882, Press = -588.386188475951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58311.454 -58311.454 -58633.621 -58633.621 311.58883 311.58883 45277.835 45277.835 2064.4679 2064.4679 6000 -58301.159 -58301.159 -58625.589 -58625.589 313.77613 313.77613 45344.056 45344.056 -3761.2936 -3761.2936 Loop time of 189.152 on 1 procs for 1000 steps with 8000 atoms Performance: 0.457 ns/day, 52.542 hours/ns, 5.287 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.68 | 188.68 | 188.68 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086312 | 0.086312 | 0.086312 | 0.0 | 0.05 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.3449 | 0.3449 | 0.3449 | 0.0 | 0.18 Other | | 0.03757 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54269e+06 ave 1.54269e+06 max 1.54269e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542688 Ave neighs/atom = 192.83600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.734723732221, Press = -65.2098359759732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58301.159 -58301.159 -58625.589 -58625.589 313.77613 313.77613 45344.056 45344.056 -3761.2936 -3761.2936 7000 -58312.995 -58312.995 -58633.981 -58633.981 310.44535 310.44535 45264.009 45264.009 3245.1571 3245.1571 Loop time of 187.506 on 1 procs for 1000 steps with 8000 atoms Performance: 0.461 ns/day, 52.085 hours/ns, 5.333 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.9 | 186.9 | 186.9 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086128 | 0.086128 | 0.086128 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.44906 | 0.44906 | 0.44906 | 0.0 | 0.24 Other | | 0.06804 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53958e+06 ave 1.53958e+06 max 1.53958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1539578 Ave neighs/atom = 192.44725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.970957887959, Press = 18.0748022543056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58312.995 -58312.995 -58633.981 -58633.981 310.44535 310.44535 45264.009 45264.009 3245.1571 3245.1571 8000 -58303.081 -58303.081 -58633.849 -58633.849 319.90662 319.90662 45311.131 45311.131 -999.76947 -999.76947 Loop time of 190.631 on 1 procs for 1000 steps with 8000 atoms Performance: 0.453 ns/day, 52.953 hours/ns, 5.246 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.13 | 190.13 | 190.13 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10694 | 0.10694 | 0.10694 | 0.0 | 0.06 Output | 4.04e-05 | 4.04e-05 | 4.04e-05 | 0.0 | 0.00 Modify | 0.36018 | 0.36018 | 0.36018 | 0.0 | 0.19 Other | | 0.03694 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54249e+06 ave 1.54249e+06 max 1.54249e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542486 Ave neighs/atom = 192.81075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.099219073856, Press = -35.1949179680579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58303.081 -58303.081 -58633.849 -58633.849 319.90662 319.90662 45311.131 45311.131 -999.76947 -999.76947 9000 -58309.023 -58309.023 -58630.831 -58630.831 311.24068 311.24068 45306.459 45306.459 -553.8299 -553.8299 Loop time of 186.491 on 1 procs for 1000 steps with 8000 atoms Performance: 0.463 ns/day, 51.803 hours/ns, 5.362 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.98 | 185.98 | 185.98 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08662 | 0.08662 | 0.08662 | 0.0 | 0.05 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.38583 | 0.38583 | 0.38583 | 0.0 | 0.21 Other | | 0.03849 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54035e+06 ave 1.54035e+06 max 1.54035e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540352 Ave neighs/atom = 192.54400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.012004013418, Press = -3.34274286414677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58309.023 -58309.023 -58630.831 -58630.831 311.24068 311.24068 45306.459 45306.459 -553.8299 -553.8299 10000 -58310.03 -58310.03 -58636.806 -58636.806 316.04542 316.04542 45287.643 45287.643 919.88062 919.88062 Loop time of 191.559 on 1 procs for 1000 steps with 8000 atoms Performance: 0.451 ns/day, 53.211 hours/ns, 5.220 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.98 | 190.98 | 190.98 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088346 | 0.088346 | 0.088346 | 0.0 | 0.05 Output | 5.12e-05 | 5.12e-05 | 5.12e-05 | 0.0 | 0.00 Modify | 0.45138 | 0.45138 | 0.45138 | 0.0 | 0.24 Other | | 0.0368 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54101e+06 ave 1.54101e+06 max 1.54101e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541010 Ave neighs/atom = 192.62625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.120869810565, Press = -12.1460794363402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58310.03 -58310.03 -58636.806 -58636.806 316.04542 316.04542 45287.643 45287.643 919.88062 919.88062 11000 -58301.105 -58301.105 -58625.279 -58625.279 313.52929 313.52929 45324.449 45324.449 -1847.912 -1847.912 Loop time of 183.649 on 1 procs for 1000 steps with 8000 atoms Performance: 0.470 ns/day, 51.014 hours/ns, 5.445 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.1 | 183.1 | 183.1 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10626 | 0.10626 | 0.10626 | 0.0 | 0.06 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.38152 | 0.38152 | 0.38152 | 0.0 | 0.21 Other | | 0.0571 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54093e+06 ave 1.54093e+06 max 1.54093e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540926 Ave neighs/atom = 192.61575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.120080359189, Press = -7.52624309104559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58301.105 -58301.105 -58625.279 -58625.279 313.52929 313.52929 45324.449 45324.449 -1847.912 -1847.912 12000 -58309.29 -58309.29 -58632.424 -58632.424 312.52356 312.52356 45279.222 45279.222 1949.8252 1949.8252 Loop time of 185.018 on 1 procs for 1000 steps with 8000 atoms Performance: 0.467 ns/day, 51.394 hours/ns, 5.405 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.45 | 184.45 | 184.45 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13371 | 0.13371 | 0.13371 | 0.0 | 0.07 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.38127 | 0.38127 | 0.38127 | 0.0 | 0.21 Other | | 0.05681 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54051e+06 ave 1.54051e+06 max 1.54051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540512 Ave neighs/atom = 192.56400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.271701364214, Press = -2.88018876930091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58309.29 -58309.29 -58632.424 -58632.424 312.52356 312.52356 45279.222 45279.222 1949.8252 1949.8252 13000 -58302.27 -58302.27 -58627.443 -58627.443 314.49529 314.49529 45321.176 45321.176 -1612.8509 -1612.8509 Loop time of 190.173 on 1 procs for 1000 steps with 8000 atoms Performance: 0.454 ns/day, 52.826 hours/ns, 5.258 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.64 | 189.64 | 189.64 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087582 | 0.087582 | 0.087582 | 0.0 | 0.05 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.40998 | 0.40998 | 0.40998 | 0.0 | 0.22 Other | | 0.03706 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54222e+06 ave 1.54222e+06 max 1.54222e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542216 Ave neighs/atom = 192.77700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.395675119675, Press = -12.159486629721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58302.27 -58302.27 -58627.443 -58627.443 314.49529 314.49529 45321.176 45321.176 -1612.8509 -1612.8509 14000 -58311.633 -58311.633 -58635.121 -58635.121 312.86581 312.86581 45294.848 45294.848 312.37424 312.37424 Loop time of 188.038 on 1 procs for 1000 steps with 8000 atoms Performance: 0.459 ns/day, 52.233 hours/ns, 5.318 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.46 | 187.46 | 187.46 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089658 | 0.089658 | 0.089658 | 0.0 | 0.05 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.4467 | 0.4467 | 0.4467 | 0.0 | 0.24 Other | | 0.0375 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54049e+06 ave 1.54049e+06 max 1.54049e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540494 Ave neighs/atom = 192.56175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.343314303427, Press = 2.84266160698815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58311.633 -58311.633 -58635.121 -58635.121 312.86581 312.86581 45294.848 45294.848 312.37424 312.37424 15000 -58310.448 -58310.448 -58632.724 -58632.724 311.69418 311.69418 45288.043 45288.043 1063.7453 1063.7453 Loop time of 189.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.457 ns/day, 52.544 hours/ns, 5.287 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.67 | 188.67 | 188.67 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089868 | 0.089868 | 0.089868 | 0.0 | 0.05 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.34309 | 0.34309 | 0.34309 | 0.0 | 0.18 Other | | 0.05731 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54130e+06 ave 1.5413e+06 max 1.5413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541304 Ave neighs/atom = 192.66300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.312446790675, Press = -10.8096395426752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58310.448 -58310.448 -58632.724 -58632.724 311.69418 311.69418 45288.043 45288.043 1063.7453 1063.7453 16000 -58307.53 -58307.53 -58628.761 -58628.761 310.68326 310.68326 45325.04 45325.04 -2207.8855 -2207.8855 Loop time of 186.829 on 1 procs for 1000 steps with 8000 atoms Performance: 0.462 ns/day, 51.897 hours/ns, 5.352 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.27 | 186.27 | 186.27 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10592 | 0.10592 | 0.10592 | 0.0 | 0.06 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.36475 | 0.36475 | 0.36475 | 0.0 | 0.20 Other | | 0.0872 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54167e+06 ave 1.54167e+06 max 1.54167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541672 Ave neighs/atom = 192.70900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.145686768133, Press = -0.375303695350653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58307.53 -58307.53 -58628.761 -58628.761 310.68326 310.68326 45325.04 45325.04 -2207.8855 -2207.8855 17000 -58311.361 -58311.361 -58633.813 -58633.813 311.8637 311.8637 45265.167 45265.167 3296.9314 3296.9314 Loop time of 187.599 on 1 procs for 1000 steps with 8000 atoms Performance: 0.461 ns/day, 52.111 hours/ns, 5.331 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.06 | 187.06 | 187.06 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10733 | 0.10733 | 0.10733 | 0.0 | 0.06 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.3709 | 0.3709 | 0.3709 | 0.0 | 0.20 Other | | 0.05859 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54057e+06 ave 1.54057e+06 max 1.54057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540572 Ave neighs/atom = 192.57150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.135944330118, Press = -4.26900961981477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58311.361 -58311.361 -58633.813 -58633.813 311.8637 311.8637 45265.167 45265.167 3296.9314 3296.9314 18000 -58303.809 -58303.809 -58630.85 -58630.85 316.30268 316.30268 45329.427 45329.427 -2717.9918 -2717.9918 Loop time of 192.317 on 1 procs for 1000 steps with 8000 atoms Performance: 0.449 ns/day, 53.421 hours/ns, 5.200 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.78 | 191.78 | 191.78 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096779 | 0.096779 | 0.096779 | 0.0 | 0.05 Output | 5.91e-05 | 5.91e-05 | 5.91e-05 | 0.0 | 0.00 Modify | 0.39993 | 0.39993 | 0.39993 | 0.0 | 0.21 Other | | 0.03683 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54262e+06 ave 1.54262e+06 max 1.54262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542616 Ave neighs/atom = 192.82700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.021483271421, Press = -5.78108813888693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58303.809 -58303.809 -58630.85 -58630.85 316.30268 316.30268 45329.427 45329.427 -2717.9918 -2717.9918 19000 -58310.217 -58310.217 -58637.037 -58637.037 316.08859 316.08859 45291.991 45291.991 429.24537 429.24537 Loop time of 185.565 on 1 procs for 1000 steps with 8000 atoms Performance: 0.466 ns/day, 51.546 hours/ns, 5.389 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.01 | 185.01 | 185.01 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12249 | 0.12249 | 0.12249 | 0.0 | 0.07 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.39688 | 0.39688 | 0.39688 | 0.0 | 0.21 Other | | 0.03696 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54006e+06 ave 1.54006e+06 max 1.54006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540062 Ave neighs/atom = 192.50775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.020997157942, Press = -1.64453929478812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58310.217 -58310.217 -58637.037 -58637.037 316.08859 316.08859 45291.991 45291.991 429.24537 429.24537 20000 -58303.619 -58303.619 -58628.576 -58628.576 314.28604 314.28604 45304.007 45304.007 -95.998111 -95.998111 Loop time of 191.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.450 ns/day, 53.325 hours/ns, 5.209 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.38 | 191.38 | 191.38 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11959 | 0.11959 | 0.11959 | 0.0 | 0.06 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.42922 | 0.42922 | 0.42922 | 0.0 | 0.22 Other | | 0.03952 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54110e+06 ave 1.5411e+06 max 1.5411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541104 Ave neighs/atom = 192.63800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.018994525841, Press = -4.47120406940243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58303.619 -58303.619 -58628.576 -58628.576 314.28604 314.28604 45304.007 45304.007 -95.998111 -95.998111 21000 -58306.384 -58306.384 -58629.941 -58629.941 312.93233 312.93233 45310.764 45310.764 -816.8889 -816.8889 Loop time of 178.801 on 1 procs for 1000 steps with 8000 atoms Performance: 0.483 ns/day, 49.667 hours/ns, 5.593 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.3 | 178.3 | 178.3 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087827 | 0.087827 | 0.087827 | 0.0 | 0.05 Output | 6.69e-05 | 6.69e-05 | 6.69e-05 | 0.0 | 0.00 Modify | 0.37657 | 0.37657 | 0.37657 | 0.0 | 0.21 Other | | 0.0372 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54121e+06 ave 1.54121e+06 max 1.54121e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541208 Ave neighs/atom = 192.65100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.989990568201, Press = -2.00252339669047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58306.384 -58306.384 -58629.941 -58629.941 312.93233 312.93233 45310.764 45310.764 -816.8889 -816.8889 22000 -58306.183 -58306.183 -58632.403 -58632.403 315.50846 315.50846 45280.311 45280.311 1996.0442 1996.0442 Loop time of 163.149 on 1 procs for 1000 steps with 8000 atoms Performance: 0.530 ns/day, 45.319 hours/ns, 6.129 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.67 | 162.67 | 162.67 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099213 | 0.099213 | 0.099213 | 0.0 | 0.06 Output | 5.03e-05 | 5.03e-05 | 5.03e-05 | 0.0 | 0.00 Modify | 0.32018 | 0.32018 | 0.32018 | 0.0 | 0.20 Other | | 0.05855 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54080e+06 ave 1.5408e+06 max 1.5408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540796 Ave neighs/atom = 192.59950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.955006119898, Press = -2.98616679459711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58306.183 -58306.183 -58632.403 -58632.403 315.50846 315.50846 45280.311 45280.311 1996.0442 1996.0442 23000 -58306.308 -58306.308 -58630.243 -58630.243 313.29825 313.29825 45340.354 45340.354 -3795.6444 -3795.6444 Loop time of 166.603 on 1 procs for 1000 steps with 8000 atoms Performance: 0.519 ns/day, 46.279 hours/ns, 6.002 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.05 | 166.05 | 166.05 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10862 | 0.10862 | 0.10862 | 0.0 | 0.07 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.41062 | 0.41062 | 0.41062 | 0.0 | 0.25 Other | | 0.03752 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54253e+06 ave 1.54253e+06 max 1.54253e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542526 Ave neighs/atom = 192.81575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.894901312488, Press = -4.87051738448723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58306.308 -58306.308 -58630.243 -58630.243 313.29825 313.29825 45340.354 45340.354 -3795.6444 -3795.6444 24000 -58303.916 -58303.916 -58626.899 -58626.899 312.37731 312.37731 45277.682 45277.682 2537.0639 2537.0639 Loop time of 162.237 on 1 procs for 1000 steps with 8000 atoms Performance: 0.533 ns/day, 45.066 hours/ns, 6.164 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.79 | 161.79 | 161.79 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086517 | 0.086517 | 0.086517 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.321 | 0.321 | 0.321 | 0.0 | 0.20 Other | | 0.03739 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53950e+06 ave 1.5395e+06 max 1.5395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1539498 Ave neighs/atom = 192.43725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.907047818826, Press = 1.55065091497953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58303.916 -58303.916 -58626.899 -58626.899 312.37731 312.37731 45277.682 45277.682 2537.0639 2537.0639 25000 -58299.752 -58299.752 -58626.254 -58626.254 315.78076 315.78076 45306.317 45306.317 -139.67619 -139.67619 Loop time of 162.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.530 ns/day, 45.261 hours/ns, 6.137 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.48 | 162.48 | 162.48 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086938 | 0.086938 | 0.086938 | 0.0 | 0.05 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.33174 | 0.33174 | 0.33174 | 0.0 | 0.20 Other | | 0.03712 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54303e+06 ave 1.54303e+06 max 1.54303e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543028 Ave neighs/atom = 192.87850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.913529892651, Press = -5.11856848509686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58299.752 -58299.752 -58626.254 -58626.254 315.78076 315.78076 45306.317 45306.317 -139.67619 -139.67619 26000 -58307.7 -58307.7 -58629.993 -58629.993 311.70971 311.70971 45306.337 45306.337 -374.87097 -374.87097 Loop time of 164.609 on 1 procs for 1000 steps with 8000 atoms Performance: 0.525 ns/day, 45.725 hours/ns, 6.075 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.09 | 164.09 | 164.09 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10728 | 0.10728 | 0.10728 | 0.0 | 0.07 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.37244 | 0.37244 | 0.37244 | 0.0 | 0.23 Other | | 0.03697 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54120e+06 ave 1.5412e+06 max 1.5412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541200 Ave neighs/atom = 192.65000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.98956353198, Press = -0.770010052261924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58307.7 -58307.7 -58629.993 -58629.993 311.70971 311.70971 45306.337 45306.337 -374.87097 -374.87097 27000 -58305.648 -58305.648 -58629.701 -58629.701 313.41186 313.41186 45294.929 45294.929 624.23495 624.23495 Loop time of 163.331 on 1 procs for 1000 steps with 8000 atoms Performance: 0.529 ns/day, 45.370 hours/ns, 6.123 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.87 | 162.87 | 162.87 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089067 | 0.089067 | 0.089067 | 0.0 | 0.05 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.33794 | 0.33794 | 0.33794 | 0.0 | 0.21 Other | | 0.03675 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54083e+06 ave 1.54083e+06 max 1.54083e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540832 Ave neighs/atom = 192.60400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.997817293401, Press = -2.6547983764786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58305.648 -58305.648 -58629.701 -58629.701 313.41186 313.41186 45294.929 45294.929 624.23495 624.23495 28000 -58315.989 -58315.989 -58634.679 -58634.679 308.2245 308.2245 45298.626 45298.626 -27.882188 -27.882188 Loop time of 154.713 on 1 procs for 1000 steps with 8000 atoms Performance: 0.558 ns/day, 42.976 hours/ns, 6.464 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.24 | 154.24 | 154.24 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10603 | 0.10603 | 0.10603 | 0.0 | 0.07 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.3269 | 0.3269 | 0.3269 | 0.0 | 0.21 Other | | 0.03668 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54194e+06 ave 1.54194e+06 max 1.54194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541942 Ave neighs/atom = 192.74275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.964831369215, Press = -2.21802739412441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58315.989 -58315.989 -58634.679 -58634.679 308.2245 308.2245 45298.626 45298.626 -27.882188 -27.882188 29000 -58308.942 -58308.942 -58628.995 -58628.995 309.54356 309.54356 45295.854 45295.854 539.89144 539.89144 Loop time of 148.059 on 1 procs for 1000 steps with 8000 atoms Performance: 0.584 ns/day, 41.128 hours/ns, 6.754 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.62 | 147.62 | 147.62 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085098 | 0.085098 | 0.085098 | 0.0 | 0.06 Output | 4.85e-05 | 4.85e-05 | 4.85e-05 | 0.0 | 0.00 Modify | 0.31537 | 0.31537 | 0.31537 | 0.0 | 0.21 Other | | 0.03652 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54111e+06 ave 1.54111e+06 max 1.54111e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541108 Ave neighs/atom = 192.63850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.973707365802, Press = -2.12969428464664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58308.942 -58308.942 -58628.995 -58628.995 309.54356 309.54356 45295.854 45295.854 539.89144 539.89144 30000 -58304.386 -58304.386 -58628.024 -58628.024 313.01098 313.01098 45308.477 45308.477 -569.49027 -569.49027 Loop time of 148.075 on 1 procs for 1000 steps with 8000 atoms Performance: 0.583 ns/day, 41.132 hours/ns, 6.753 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.64 | 147.64 | 147.64 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085592 | 0.085592 | 0.085592 | 0.0 | 0.06 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.31539 | 0.31539 | 0.31539 | 0.0 | 0.21 Other | | 0.03643 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54181e+06 ave 1.54181e+06 max 1.54181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541812 Ave neighs/atom = 192.72650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.953651437622, Press = -2.32745397116526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58304.386 -58304.386 -58628.024 -58628.024 313.01098 313.01098 45308.477 45308.477 -569.49027 -569.49027 31000 -58313.396 -58313.396 -58636.015 -58636.015 312.0251 312.0251 45289.794 45289.794 660.79465 660.79465 Loop time of 148.317 on 1 procs for 1000 steps with 8000 atoms Performance: 0.583 ns/day, 41.199 hours/ns, 6.742 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.88 | 147.88 | 147.88 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086255 | 0.086255 | 0.086255 | 0.0 | 0.06 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.31755 | 0.31755 | 0.31755 | 0.0 | 0.21 Other | | 0.03642 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54088e+06 ave 1.54088e+06 max 1.54088e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540876 Ave neighs/atom = 192.60950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.935066981618, Press = -1.23048779406771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58313.396 -58313.396 -58636.015 -58636.015 312.0251 312.0251 45289.794 45289.794 660.79465 660.79465 32000 -58306.592 -58306.592 -58630.791 -58630.791 313.55261 313.55261 45307.385 45307.385 -586.92879 -586.92879 Loop time of 148.042 on 1 procs for 1000 steps with 8000 atoms Performance: 0.584 ns/day, 41.123 hours/ns, 6.755 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.6 | 147.6 | 147.6 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085417 | 0.085417 | 0.085417 | 0.0 | 0.06 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.31611 | 0.31611 | 0.31611 | 0.0 | 0.21 Other | | 0.03931 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54143e+06 ave 1.54143e+06 max 1.54143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541428 Ave neighs/atom = 192.67850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.911956565204, Press = -3.28979848915729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58306.592 -58306.592 -58630.791 -58630.791 313.55261 313.55261 45307.385 45307.385 -586.92879 -586.92879 33000 -58315.973 -58315.973 -58636.344 -58636.344 309.8509 309.8509 45304.595 45304.595 -804.7371 -804.7371 Loop time of 148.605 on 1 procs for 1000 steps with 8000 atoms Performance: 0.581 ns/day, 41.279 hours/ns, 6.729 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.16 | 148.16 | 148.16 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085191 | 0.085191 | 0.085191 | 0.0 | 0.06 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.31883 | 0.31883 | 0.31883 | 0.0 | 0.21 Other | | 0.03627 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54081e+06 ave 1.54081e+06 max 1.54081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540812 Ave neighs/atom = 192.60150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.856152066699, Press = 0.448622571959065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58315.973 -58315.973 -58636.344 -58636.344 309.8509 309.8509 45304.595 45304.595 -804.7371 -804.7371 34000 -58307.444 -58307.444 -58634.485 -58634.485 316.30222 316.30222 45265.697 45265.697 3158.6212 3158.6212 Loop time of 149.058 on 1 procs for 1000 steps with 8000 atoms Performance: 0.580 ns/day, 41.405 hours/ns, 6.709 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.62 | 148.62 | 148.62 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086139 | 0.086139 | 0.086139 | 0.0 | 0.06 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.31851 | 0.31851 | 0.31851 | 0.0 | 0.21 Other | | 0.0368 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54048e+06 ave 1.54048e+06 max 1.54048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540478 Ave neighs/atom = 192.55975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.85694222393, Press = -3.70905175746653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58307.444 -58307.444 -58634.485 -58634.485 316.30222 316.30222 45265.697 45265.697 3158.6212 3158.6212 35000 -58305.898 -58305.898 -58627.326 -58627.326 310.87277 310.87277 45338.406 45338.406 -3437.8824 -3437.8824 Loop time of 162.953 on 1 procs for 1000 steps with 8000 atoms Performance: 0.530 ns/day, 45.265 hours/ns, 6.137 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.49 | 162.49 | 162.49 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085588 | 0.085588 | 0.085588 | 0.0 | 0.05 Output | 5.23e-05 | 5.23e-05 | 5.23e-05 | 0.0 | 0.00 Modify | 0.33616 | 0.33616 | 0.33616 | 0.0 | 0.21 Other | | 0.03649 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54315e+06 ave 1.54315e+06 max 1.54315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543148 Ave neighs/atom = 192.89350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.846566903549, Press = -1.60196395756189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58305.898 -58305.898 -58627.326 -58627.326 310.87277 310.87277 45338.406 45338.406 -3437.8824 -3437.8824 36000 -58308.374 -58308.374 -58632.334 -58632.334 313.32212 313.32212 45289.062 45289.062 1067.3549 1067.3549 Loop time of 199.14 on 1 procs for 1000 steps with 8000 atoms Performance: 0.434 ns/day, 55.317 hours/ns, 5.022 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.48 | 198.48 | 198.48 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08669 | 0.08669 | 0.08669 | 0.0 | 0.04 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.53418 | 0.53418 | 0.53418 | 0.0 | 0.27 Other | | 0.03711 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53917e+06 ave 1.53917e+06 max 1.53917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1539170 Ave neighs/atom = 192.39625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.873216434993, Press = -1.24302724133077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58308.374 -58308.374 -58632.334 -58632.334 313.32212 313.32212 45289.062 45289.062 1067.3549 1067.3549 37000 -58307.771 -58307.771 -58634.025 -58634.025 315.54083 315.54083 45305.084 45305.084 -578.506 -578.506 Loop time of 202.458 on 1 procs for 1000 steps with 8000 atoms Performance: 0.427 ns/day, 56.238 hours/ns, 4.939 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.91 | 201.91 | 201.91 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10763 | 0.10763 | 0.10763 | 0.0 | 0.05 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.40142 | 0.40142 | 0.40142 | 0.0 | 0.20 Other | | 0.03784 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54167e+06 ave 1.54167e+06 max 1.54167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541670 Ave neighs/atom = 192.70875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.875884303308, Press = -2.28200421604802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58307.771 -58307.771 -58634.025 -58634.025 315.54083 315.54083 45305.084 45305.084 -578.506 -578.506 38000 -58307.255 -58307.255 -58630.238 -58630.238 312.37744 312.37744 45300.59 45300.59 31.109923 31.109923 Loop time of 201.429 on 1 procs for 1000 steps with 8000 atoms Performance: 0.429 ns/day, 55.953 hours/ns, 4.965 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.83 | 200.83 | 200.83 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12362 | 0.12362 | 0.12362 | 0.0 | 0.06 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.43652 | 0.43652 | 0.43652 | 0.0 | 0.22 Other | | 0.03707 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54088e+06 ave 1.54088e+06 max 1.54088e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540884 Ave neighs/atom = 192.61050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.895780175076, Press = -1.03142019318243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58307.255 -58307.255 -58630.238 -58630.238 312.37744 312.37744 45300.59 45300.59 31.109923 31.109923 39000 -58308.285 -58308.285 -58631.515 -58631.515 312.616 312.616 45295.466 45295.466 435.87319 435.87319 Loop time of 200.681 on 1 procs for 1000 steps with 8000 atoms Performance: 0.431 ns/day, 55.745 hours/ns, 4.983 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.11 | 200.11 | 200.11 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098469 | 0.098469 | 0.098469 | 0.0 | 0.05 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.41617 | 0.41617 | 0.41617 | 0.0 | 0.21 Other | | 0.05747 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54134e+06 ave 1.54134e+06 max 1.54134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541336 Ave neighs/atom = 192.66700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.874912816426, Press = -2.25704081783258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58308.285 -58308.285 -58631.515 -58631.515 312.616 312.616 45295.466 45295.466 435.87319 435.87319 40000 -58307.885 -58307.885 -58635.232 -58635.232 316.59808 316.59808 45317.39 45317.39 -1844.1567 -1844.1567 Loop time of 204.039 on 1 procs for 1000 steps with 8000 atoms Performance: 0.423 ns/day, 56.678 hours/ns, 4.901 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.47 | 203.47 | 203.47 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087144 | 0.087144 | 0.087144 | 0.0 | 0.04 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.42365 | 0.42365 | 0.42365 | 0.0 | 0.21 Other | | 0.05728 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54125e+06 ave 1.54125e+06 max 1.54125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541248 Ave neighs/atom = 192.65600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.890066865603, Press = -1.03754421247732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58307.885 -58307.885 -58635.232 -58635.232 316.59808 316.59808 45317.39 45317.39 -1844.1567 -1844.1567 41000 -58312.206 -58312.206 -58634.11 -58634.11 311.33299 311.33299 45273.101 45273.101 2459.4147 2459.4147 Loop time of 199.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.433 ns/day, 55.433 hours/ns, 5.011 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.9 | 198.9 | 198.9 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12709 | 0.12709 | 0.12709 | 0.0 | 0.06 Output | 5.04e-05 | 5.04e-05 | 5.04e-05 | 0.0 | 0.00 Modify | 0.47863 | 0.47863 | 0.47863 | 0.0 | 0.24 Other | | 0.05214 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54013e+06 ave 1.54013e+06 max 1.54013e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540126 Ave neighs/atom = 192.51575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.891418291613, Press = -1.37663990770422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58312.206 -58312.206 -58634.11 -58634.11 311.33299 311.33299 45273.101 45273.101 2459.4147 2459.4147 42000 -58298.428 -58298.428 -58625.436 -58625.436 316.2701 316.2701 45331.23 45331.23 -2385.0344 -2385.0344 Loop time of 178.657 on 1 procs for 1000 steps with 8000 atoms Performance: 0.484 ns/day, 49.627 hours/ns, 5.597 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.09 | 178.09 | 178.09 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10845 | 0.10845 | 0.10845 | 0.0 | 0.06 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.40016 | 0.40016 | 0.40016 | 0.0 | 0.22 Other | | 0.05771 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54212e+06 ave 1.54212e+06 max 1.54212e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542124 Ave neighs/atom = 192.76550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.912955915052, Press = -2.56422854939005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58298.428 -58298.428 -58625.436 -58625.436 316.2701 316.2701 45331.23 45331.23 -2385.0344 -2385.0344 43000 -58307.468 -58307.468 -58629.205 -58629.205 311.17202 311.17202 45285.151 45285.151 1657.0109 1657.0109 Loop time of 203.007 on 1 procs for 1000 steps with 8000 atoms Performance: 0.426 ns/day, 56.391 hours/ns, 4.926 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.42 | 202.42 | 202.42 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10639 | 0.10639 | 0.10639 | 0.0 | 0.05 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.40251 | 0.40251 | 0.40251 | 0.0 | 0.20 Other | | 0.07982 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54055e+06 ave 1.54055e+06 max 1.54055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540552 Ave neighs/atom = 192.56900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.944235453266, Press = 1.1318542647349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58307.468 -58307.468 -58629.205 -58629.205 311.17202 311.17202 45285.151 45285.151 1657.0109 1657.0109 44000 -58308.679 -58308.679 -58631.291 -58631.291 312.01747 312.01747 45290.71 45290.71 991.77407 991.77407 Loop time of 222.326 on 1 procs for 1000 steps with 8000 atoms Performance: 0.389 ns/day, 61.757 hours/ns, 4.498 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.77 | 221.77 | 221.77 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13795 | 0.13795 | 0.13795 | 0.0 | 0.06 Output | 8.66e-05 | 8.66e-05 | 8.66e-05 | 0.0 | 0.00 Modify | 0.38466 | 0.38466 | 0.38466 | 0.0 | 0.17 Other | | 0.03761 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54216e+06 ave 1.54216e+06 max 1.54216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542158 Ave neighs/atom = 192.76975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.959879142619, Press = -3.94629461643868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58308.679 -58308.679 -58631.291 -58631.291 312.01747 312.01747 45290.71 45290.71 991.77407 991.77407 45000 -58300.02 -58300.02 -58630.935 -58630.935 320.04913 320.04913 45317.619 45317.619 -1413.7343 -1413.7343 Loop time of 202.234 on 1 procs for 1000 steps with 8000 atoms Performance: 0.427 ns/day, 56.176 hours/ns, 4.945 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.68 | 201.68 | 201.68 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10639 | 0.10639 | 0.10639 | 0.0 | 0.05 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.40916 | 0.40916 | 0.40916 | 0.0 | 0.20 Other | | 0.03715 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54180e+06 ave 1.5418e+06 max 1.5418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541800 Ave neighs/atom = 192.72500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.970131398034, Press = -0.515196152430522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58300.02 -58300.02 -58630.935 -58630.935 320.04913 320.04913 45317.619 45317.619 -1413.7343 -1413.7343 46000 -58310.356 -58310.356 -58634.524 -58634.524 313.52313 313.52313 45287.432 45287.432 1090.7971 1090.7971 Loop time of 166.499 on 1 procs for 1000 steps with 8000 atoms Performance: 0.519 ns/day, 46.250 hours/ns, 6.006 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.05 | 166.05 | 166.05 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086538 | 0.086538 | 0.086538 | 0.0 | 0.05 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.32136 | 0.32136 | 0.32136 | 0.0 | 0.19 Other | | 0.0371 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54069e+06 ave 1.54069e+06 max 1.54069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540690 Ave neighs/atom = 192.58625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.008262447957, Press = -1.42413742998194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58310.356 -58310.356 -58634.524 -58634.524 313.52313 313.52313 45287.432 45287.432 1090.7971 1090.7971 47000 -58300.221 -58300.221 -58624.028 -58624.028 313.17432 313.17432 45319.436 45319.436 -1308.4063 -1308.4063 Loop time of 151.993 on 1 procs for 1000 steps with 8000 atoms Performance: 0.568 ns/day, 42.220 hours/ns, 6.579 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.55 | 151.55 | 151.55 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086563 | 0.086563 | 0.086563 | 0.0 | 0.06 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.31887 | 0.31887 | 0.31887 | 0.0 | 0.21 Other | | 0.03648 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54169e+06 ave 1.54169e+06 max 1.54169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541692 Ave neighs/atom = 192.71150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.034185465938, Press = -1.70932333470627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58300.221 -58300.221 -58624.028 -58624.028 313.17432 313.17432 45319.436 45319.436 -1308.4063 -1308.4063 48000 -58306.483 -58306.483 -58628.168 -58628.168 311.12125 311.12125 45284.871 45284.871 1841.3848 1841.3848 Loop time of 150.371 on 1 procs for 1000 steps with 8000 atoms Performance: 0.575 ns/day, 41.770 hours/ns, 6.650 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.93 | 149.93 | 149.93 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085905 | 0.085905 | 0.085905 | 0.0 | 0.06 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.31835 | 0.31835 | 0.31835 | 0.0 | 0.21 Other | | 0.03644 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54165e+06 ave 1.54165e+06 max 1.54165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541648 Ave neighs/atom = 192.70600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.038059260849, Press = 0.270011806422117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58306.483 -58306.483 -58628.168 -58628.168 311.12125 311.12125 45284.871 45284.871 1841.3848 1841.3848 49000 -58303.967 -58303.967 -58629.957 -58629.957 315.28574 315.28574 45303.553 45303.553 -130.04262 -130.04262 Loop time of 162.276 on 1 procs for 1000 steps with 8000 atoms Performance: 0.532 ns/day, 45.077 hours/ns, 6.162 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.81 | 161.81 | 161.81 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086989 | 0.086989 | 0.086989 | 0.0 | 0.05 Output | 6.33e-05 | 6.33e-05 | 6.33e-05 | 0.0 | 0.00 Modify | 0.33977 | 0.33977 | 0.33977 | 0.0 | 0.21 Other | | 0.03704 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54284e+06 ave 1.54284e+06 max 1.54284e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542838 Ave neighs/atom = 192.85475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.039634963257, Press = -3.9227170681226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58303.967 -58303.967 -58629.957 -58629.957 315.28574 315.28574 45303.553 45303.553 -130.04262 -130.04262 50000 -58306.666 -58306.666 -58629.588 -58629.588 312.3185 312.3185 45322.003 45322.003 -1955.8772 -1955.8772 Loop time of 204.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.423 ns/day, 56.708 hours/ns, 4.898 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.53 | 203.53 | 203.53 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10936 | 0.10936 | 0.10936 | 0.0 | 0.05 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.46857 | 0.46857 | 0.46857 | 0.0 | 0.23 Other | | 0.03827 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54153e+06 ave 1.54153e+06 max 1.54153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541532 Ave neighs/atom = 192.69150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.014385435868, Press = 0.322600914227147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58306.666 -58306.666 -58629.588 -58629.588 312.3185 312.3185 45322.003 45322.003 -1955.8772 -1955.8772 51000 -58307.463 -58307.463 -58632.5 -58632.5 314.36332 314.36332 45278.681 45278.681 2130.4382 2130.4382 Loop time of 187.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.460 ns/day, 52.153 hours/ns, 5.326 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.23 | 187.23 | 187.23 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089787 | 0.089787 | 0.089787 | 0.0 | 0.05 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.39619 | 0.39619 | 0.39619 | 0.0 | 0.21 Other | | 0.0383 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54048e+06 ave 1.54048e+06 max 1.54048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540482 Ave neighs/atom = 192.56025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.002826017737, Press = -1.58671028321521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58307.463 -58307.463 -58632.5 -58632.5 314.36332 314.36332 45278.681 45278.681 2130.4382 2130.4382 52000 -58299.996 -58299.996 -58627.909 -58627.909 317.1449 317.1449 45326.726 45326.726 -2110.2197 -2110.2197 Loop time of 156.455 on 1 procs for 1000 steps with 8000 atoms Performance: 0.552 ns/day, 43.460 hours/ns, 6.392 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.97 | 155.97 | 155.97 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10882 | 0.10882 | 0.10882 | 0.0 | 0.07 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.33747 | 0.33747 | 0.33747 | 0.0 | 0.22 Other | | 0.03772 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54193e+06 ave 1.54193e+06 max 1.54193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541928 Ave neighs/atom = 192.74100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.007448180176, Press = -1.48739395102503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58299.996 -58299.996 -58627.909 -58627.909 317.1449 317.1449 45326.726 45326.726 -2110.2197 -2110.2197 53000 -58309.95 -58309.95 -58630.783 -58630.783 310.29831 310.29831 45282.251 45282.251 1825.3175 1825.3175 Loop time of 145.362 on 1 procs for 1000 steps with 8000 atoms Performance: 0.594 ns/day, 40.378 hours/ns, 6.879 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.93 | 144.93 | 144.93 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085452 | 0.085452 | 0.085452 | 0.0 | 0.06 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.31237 | 0.31237 | 0.31237 | 0.0 | 0.21 Other | | 0.03623 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54073e+06 ave 1.54073e+06 max 1.54073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540734 Ave neighs/atom = 192.59175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 45300.9774878002 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0